1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate

C18H22BrFN4O4 — CID 177365282

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrFN4O4/c1-17(2,3)28-16(26)24-10-12(22-23-21)9-18(24,15(25)27-4)8-11-5-6-14(20)13(19)7-11/h5-7,12H,8-10H2,1-4H3/t12-,18+/m1/s1
InChIKeyJXWFLWRLCSIHIK-XIKOKIGWSA-N
MW457.30 g/mol
LogP4.36
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 177365282) has the molecular formula C18H22BrFN4O4 and a molecular weight of 457.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID177365282
Molecular FormulaC18H22BrFN4O4
Molecular Weight457.30 g/mol
Exact Mass456.08
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrFN4O4/c1-17(2,3)28-16(26)24-10-12(22-23-21)9-18(24,15(25)27-4)8-11-5-6-14(20)13(19)7-11/h5-7,12H,8-10H2,1-4H3/t12-,18+/m1/s1
InChIKeyJXWFLWRLCSIHIK-XIKOKIGWSA-N
XLogP4.36
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.30
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 177365282) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(Cc2ccc(F)c(Br)c2)C[C@@H](N=[N+]=[N-])CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is JXWFLWRLCSIHIK-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H22BrFN4O4/c1-17(2,3)28-16(26)24-10-12(22-23-21)9-18(24,15(25)27-4)8-11-5-6-14(20)13(19)7-11/h5-7,12H,8-10H2,1-4H3/t12-,18+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 457.30 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-azido-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 177365282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).